Structure of PDB 8out Chain A Binding Site BS01

Receptor Information
>8out Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEVPFEEILDLQWVGSGAQGAVFLGRFHGEEVAVKKVRDLKETDIKHLRK
LKHPNIITFKGVCTQAPCYCILMEFCAQGQLYEVLRAGRPVTPSLLVDWS
MGIAGGMNYLHLHKIIHRDLKSPNMLITYDDVVKISDFGGTVAWMAPEVI
RNEPVSEKVDIWSFGVVLWELLTGEIPYKDVDSSAIIWGVGSNSLHLPVP
SSCPDGFKILLRQCWNSKPRNRPSFRQILLHLDIASADVLSTPQETYFKS
QAEWREEVKLHFEKIKS
Ligand information
Ligand IDW3C
InChIInChI=1S/C16H13F7N4O2/c17-13-4-14(5-13,6-13)27-3-8(26-12(27)10(28)15(18,19)20)7-1-9(11(24)25-2-7)29-16(21,22)23/h1-3,10,28H,4-6H2,(H2,24,25)/t10-,13-,14+/m1/s1
InChIKeyXUOJHVFYSAMHNK-HONMWMINSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C(F)(F)F)C34CC(F)(C3)C4
CACTVS 3.385Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[CH](O)C(F)(F)F)C34CC(F)(C3)C4
OpenEye OEToolkits 2.0.7c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)C(C(F)(F)F)O)C34CC(C3)(C4)F
OpenEye OEToolkits 2.0.7c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)[C@H](C(F)(F)F)O)C34CC(C3)(C4)F
FormulaC16 H13 F7 N4 O2
Name(1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol
ChEMBL
DrugBank
ZINC
PDB chain8out Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8out Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
Resolution1.935 Å
Binding residue
(original residue number in PDB)		V131 G132 S133 Q136 V139 A150 M190 F192 C193 A194 G196 Q197 L243
Binding residue
(residue number reindexed from 1)		V14 G15 S16 Q19 V22 A33 M73 F75 C76 A77 G79 Q80 L126
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8out, PDBe:8out, PDBj:8out
PDBsum8out
PubMed37436942
UniProtQ12852|M3K12_HUMAN Mitogen-activated protein kinase kinase kinase 12 (Gene Name=MAP3K12)

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